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ASINEX-ZINC05027572

 MMsINC code: MMs00439026
Type: Neutral
Formula: C16H22N6O3
SMILES:   O1CCN(CC1)c1nc(nc(n1)NCCO)Nc1ccc(OC)cc1
InChI:   InChI=1/C16H22N6O3/c1-24-13-4-2-12(3-5-13)18-15-19-14(17-6-9-23)20-16(21-15)22-7-10-25-11-8-22/h2-5,23H,6-11H2,1H3,(H2,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=51.6793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.391 g/mol  logS: -3.73893  SlogP: 0.8646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365732  Sterimol/B1: 2.84165  Sterimol/B2: 3.13321  Sterimol/B3: 3.39522
  Sterimol/B4: 9.0896  Sterimol/L: 17.4972 
 
 Surface and Volume Properties
  Accessible surface: 614.962  Positive charged surface: 505.974  Negative charged surface: 108.988  Volume: 323.25
  Hydrophobic surface: 441.887  Hydrophilic surface: 173.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.